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fix bug in iterative dynamic correction

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This commit is contained in:
Pierre-Francois Loos 2022-08-15 09:49:57 +02:00
parent f8880b24e1
commit 20264ca56c
3 changed files with 24 additions and 18 deletions
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4
input/methods
View File

@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F T F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

6
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
256 0.0000001 T 5 2 1 F 0.0 F 256 0.0000001 T 5 2 1 F 1.0 F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -9,12 +9,12 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F 256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F T F F F 256 0.00001 T 5 T 0.0 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F 10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F T T F T T T T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

32
src/GW/Bethe_Salpeter_dynamic_perturbation_iterative.f90
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@ -29,7 +29,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
integer :: ia integer :: ia
integer,parameter :: maxS = 10 integer :: maxS = 10
double precision :: gapGW double precision :: gapGW
integer :: nSCF integer :: nSCF
@ -43,16 +43,23 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
double precision,allocatable :: X(:) double precision,allocatable :: X(:)
double precision,allocatable :: Y(:) double precision,allocatable :: Y(:)
double precision,allocatable :: Ap_dyn(:,:) double precision,allocatable :: Ap_dyn(:,:)
double precision,allocatable :: Am_dyn(:,:) double precision,allocatable :: ZAp_dyn(:,:)
double precision,allocatable :: Bp_dyn(:,:)
double precision,allocatable :: Bm_dyn(:,:) double precision,allocatable :: Bp_dyn(:,:)
double precision,allocatable :: Am_dyn(:,:)
double precision,allocatable :: ZAm_dyn(:,:)
double precision,allocatable :: Bm_dyn(:,:)
! Memory allocation ! Memory allocation
allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),Ap_dyn(nS,nS)) maxS = min(nS,maxS)
allocate(OmDyn(maxS),OmOld(maxS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
if(.not.dTDA) allocate(Am_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS)) if(.not.dTDA) &
allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
if(dTDA) then if(dTDA) then
write(*,*) write(*,*)
@ -64,7 +71,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
Conv = 1d0 Conv = 1d0
nSCF = 0 nSCF = 0
OmOld(:) = OmBSE(:) OmOld(1:maxS) = OmBSE(1:maxS)
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies ' write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
@ -83,8 +90,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Convergence (eV)' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Convergence (eV)'
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
do ia=1,min(nS,maxS) do ia=1,maxS
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
@ -95,7 +101,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
! Resonant part of the BSE correction ! Resonant part of the BSE correction
call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia),Ap_dyn) call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia),Ap_dyn,ZAp_dyn)
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
@ -118,8 +124,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
end do end do
Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))*HaToeV Conv = maxval(abs(OmBSE(1:maxS) + OmDyn(:) - OmOld(:)))*HaToeV
OmOld(:) = OmBSE(:) + OmDyn(:) OmOld(:) = OmBSE(1:maxS) + OmDyn(:)
write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,'(2X,A20,1X,F10.6)') ' Convergence = ',Conv write(*,'(2X,A20,1X,F10.6)') ' Convergence = ',Conv